3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

C22H17F3N4O2 — CID 122551709

IUPAC3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESCOc1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4F)cn1
InChIInChI=1S/C22H17F3N4O2/c1-30-19-9-6-12(11-26-19)15-7-8-16-21(27-15)29-17(10-14(23)20(29)28-16)13-4-2-3-5-18(13)31-22(24)25/h2-9,11,14,17,22H,10H2,1H3
InChIKeyADAXWDOUMNIZCT-UHFFFAOYSA-N
MW426.40 g/mol
LogP5.11
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (PubChem CID 122551709) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
PubChem CID122551709
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESCOc1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4F)cn1
InChIInChI=1S/C22H17F3N4O2/c1-30-19-9-6-12(11-26-19)15-7-8-16-21(27-15)29-17(10-14(23)20(29)28-16)13-4-2-3-5-18(13)31-22(24)25/h2-9,11,14,17,22H,10H2,1H3
InChIKeyADAXWDOUMNIZCT-UHFFFAOYSA-N
XLogP5.11
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (CID 122551709) is 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is COc1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4F)cn1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The InChIKey is ADAXWDOUMNIZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-30-19-9-6-12(11-26-19)15-7-8-16-21(27-15)29-17(10-14(23)20(29)28-16)13-4-2-3-5-18(13)31-22(24)25/h2-9,11,14,17,22H,10H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene has a molecular weight of 426.40 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-5-fluoro-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is sourced from PubChem (CID 122551709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).